3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 31 0 0 0 0 0 0 0999 V2000
0.0531 0.5691 0.0328 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7445 2.5937 0.1633 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1001 -3.3322 -0.1882 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4597 2.0661 0.1469 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7442 -1.0624 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2811 0.2501 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9790 -0.4602 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7647 -2.1576 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3841 -0.0064 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6581 -1.7619 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1892 1.3068 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1154 -1.3284 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5596 1.0454 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0214 -0.2694 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3735 -0.8167 0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7308 1.2356 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7006 -0.3880 0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0580 1.6642 -0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0428 0.8523 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3836 -2.5638 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4933 -2.3451 -0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0885 -0.4756 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1448 -1.7795 0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9851 1.8850 -1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4670 -1.0175 1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3252 2.6293 -0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0761 1.1865 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7716 2.5824 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9683 2.9045 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 11 1 0 0 0 0
2 28 1 0 0 0 0
3 8 2 0 0 0 0
4 13 1 0 0 0 0
4 29 1 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 10 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 20 1 0 0 0 0
11 13 2 0 0 0 0
12 14 2 0 0 0 0
12 21 1 0 0 0 0
13 14 1 0 0 0 0
14 22 1 0 0 0 0
15 17 1 0 0 0 0
15 23 1 0 0 0 0
16 18 2 0 0 0 0
16 24 1 0 0 0 0
17 19 2 0 0 0 0
17 25 1 0 0 0 0
18 19 1 0 0 0 0
18 26 1 0 0 0 0
19 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7,8-dihydroxy-2-phenylchromen-4-one
4.2 InChl
InChI=1S/C15H10O4/c16-11-7-6-10-12(17)8-13(19-15(10)14(11)18)9-4-2-1-3-5-9/h1-8,16,18H
4.3 InChlKey
COCYGNDCWFKTMF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3)O)O
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病